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LAMMPS (19 Nov 2010-ICMS)
# lammps input script
units real
dimension 3
atom_style full
processors * * 1
read_data DATA.FILE
1 = max bonds/atom
1 = max angles/atom
0 = max impropers/atom
orthogonal box = (-27.713 -27.713 -200) to (27.713 27.713 200)
4 by 8 by 1 processor grid
3910 atoms
512 bonds
384 angles
0 impropers
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
2 = max # of 1-4 neighbors
4 = max # of special neighbors
include PARM.FILE
# Generated by setup_lammps
pair_style cg/cmm/coul/long 15.0
bond_style harmonic
angle_style cg/cmm
special_bonds lj/coul 0.0 0.0 1.0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
mass 1 96.0576 # SO4
mass 2 42.0804 # CM
mass 3 43.0883 # CT
mass 4 77.0342 # SOD
mass 5 54.0460 # W
pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4
pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM
pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT
pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD
pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W
pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM
pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM
pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM
pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM
pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT
pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT
pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT
pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD
pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W
pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W
bond_coeff 1 11.0000 3.6300 # SO4 CM
bond_coeff 2 6.1600 3.6400 # CM CM
bond_coeff 3 6.1600 3.6500 # CM CT
angle_coeff 1 1.1000 178.0000 lj9_6 0.3830 4.4135 # SO4 CM CM
angle_coeff 2 1.1900 173.0000 lj9_6 0.4200 4.5060 # CM CM CM
angle_coeff 3 1.1900 175.0000 lj9_6 0.4440 4.5455 # CM CM CT
replicate 8 8 1
orthogonal box = (-27.713 -27.713 -200) to (415.695 415.695 200)
4 by 8 by 1 processor grid
250240 atoms
32768 bonds
24576 angles
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
kspace_style pppm/cg 0.00001
kspace_modify order 3
neighbor 2.0 bin
neigh_modify delay 4 every 2 check yes
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0 drag 0.1
thermo_style custom step pe temp evdwl ecoul spcpu
thermo 500
velocity all create 325.0 63443
run 10000
PPPM initialization ...
G vector = 0.079973
grid = 30 30 25
stencil order = 3
RMS precision = 5.65346e-06
using single precision FFTs
brick FFT buffer size/proc = 2156 840 2772
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 9.00037 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982637.2 325 -1997095.2 -3259.1112 0
500 -1955385 309.94851 -1971455.1 -3308.6124 22.695161
1000 -1945352.1 309.22356 -1961736.2 -3319.5317 22.279151
1500 -1954361.2 310.93273 -1970535 -3266.4219 22.410526
2000 -1955157.3 309.65094 -1971380.5 -3241.5052 21.59803
2500 -1949216.9 309.97312 -1965543.5 -3264.6648 22.333684
3000 -1952139 309.69985 -1968410.4 -3255.0234 22.152118
3500 -1954236.6 309.74367 -1970515.3 -3245.9376 22.713943
4000 -1951356.2 309.17867 -1967394.4 -3216.6916 21.95812
4500 -1950559 310.36314 -1966736.4 -3222.4402 22.507907
5000 -1953543.8 309.84724 -1969614.1 -3253.9944 21.842778
5500 -1952882.6 309.20578 -1968981.1 -3265.4358 22.741394
6000 -1951783.8 309.63406 -1967837.1 -3237.1463 21.99438
6500 -1950651.5 310.47171 -1966742.4 -3280.3332 22.76484
7000 -1952066.5 310.18424 -1968003.8 -3270.0515 21.749538
7500 -1952245.7 309.99428 -1968320.1 -3335.0765 22.157007
8000 -1951811.1 310.43447 -1967766.6 -3345.1355 21.889406
8500 -1951603.1 310.22287 -1967665.5 -3331.5147 22.577796
9000 -1953145.2 309.71528 -1969147.2 -3368.1074 21.904625
9500 -1951418.3 309.96817 -1967298.3 -3366.3044 22.233882
10000 -1950723.6 310.10028 -1966451.4 -3348.7362 21.685767
Loop time of 450.377 on 32 procs for 10000 steps with 250240 atoms
Pair time (%) = 345.121 (76.6293)
Bond time (%) = 2.65443 (0.58938)
Kspce time (%) = 37.7799 (8.3885)
Neigh time (%) = 46.0208 (10.2183)
Comm time (%) = 11.4355 (2.53909)
Outpt time (%) = 0.00553009 (0.00122788)
Other time (%) = 7.36003 (1.63419)
FFT time (% of Kspce) = 18.7839 (49.7194)
FFT Gflps 3d (1d only) = 2.40076 42.2052
Nlocal: 7820 ave 7992 max 7650 min
Histogram: 1 2 3 6 5 4 4 4 1 2
Nghost: 8667 ave 8833 max 8542 min
Histogram: 2 2 3 7 8 5 2 2 0 1
Neighs: 835898 ave 856271 max 820135 min
Histogram: 3 2 6 5 4 3 3 4 1 1
Total # of neighbors = 26748741
Ave neighs/atom = 106.892
Ave special neighs/atom = 0.458312
Neighbor list builds = 1043
Dangerous builds = 0
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